4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

C24H26N4O6S — CID 6699071

About 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid

4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (PubChem CID 6699071) has the molecular formula C24H26N4O6S and a molecular weight of 498.56 g/mol. Its IUPAC name is 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

Molecular Properties

• Compound Name: 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• PubChem CID: 6699071
• Molecular Formula: C24H26N4O6S
• Molecular Weight: 498.56 g/mol
• Exact Mass: 498.16
• IUPAC Name: 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid
• SMILES: O=C(O)CCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)c1
• InChI: InChI=1S/C24H26N4O6S/c29-12-15-4-6-16(7-5-15)20-11-19(13-35-24-25-14-26-28-24)33-23(34-20)17-2-1-3-18(10-17)27-21(30)8-9-22(31)32/h1-7,10,14,19-20,23,29H,8-9,11-13H2,(H,27,30)(H,31,32)(H,25,26,28)/t19-,20+,23+/m1/s1
• InChIKey: GGQAFJJLLMPYQX-QTEQDKRBSA-N
• XLogP: 3.44
• TPSA: 146.66 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.56
LogP ≤ 5	3.44
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The IUPAC name of 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid (CID 6699071) is 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid.

What is the SMILES notation for 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The canonical SMILES for 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is O=C(O)CCC(=O)Nc1cccc([C@H]2O[C@@H](CSc3ncn[nH]3)C[C@@H](c3ccc(CO)cc3)O2)c1.

What is the InChIKey of 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

The InChIKey is GGQAFJJLLMPYQX-QTEQDKRBSA-N. The full InChI is InChI=1S/C24H26N4O6S/c29-12-15-4-6-16(7-5-15)20-11-19(13-35-24-25-14-26-28-24)33-23(34-20)17-2-1-3-18(10-17)27-21(30)8-9-22(31)32/h1-7,10,14,19-20,23,29H,8-9,11-13H2,(H,27,30)(H,31,32)(H,25,26,28)/t19-,20+,23+/m1/s1.

What are the key properties of 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid?

4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid has a molecular weight of 498.56 g/mol, XLogP of 3.44, 10 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[(2R,4S,6R)-4-[4-(hydroxymethyl)phenyl]-6-(1H-1,2,4-triazol-5-ylsulfanylmethyl)-1,3-dioxan-2-yl]anilino]-4-oxobutanoic acid is sourced from PubChem (CID 6699071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).